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Choosing the right initial state in time-dependent density functional theory (TDDFT) calculations is crucial. A carefully selected Kohn-Sham state can minimize errors in real-time simulations of non-equilibrium dynamics.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Time-dependent density functional theory (TDDFT) is widely used for simulating quantum dynamics.
  • The choice of initial Kohn-Sham state impacts the accuracy of TDDFT calculations, especially for non-equilibrium systems.
  • Adiabatic functionals are common approximations in TDDFT, but their validity depends on the initial state.

Purpose of the Study:

  • To investigate the effect of the initial Kohn-Sham state on the exchange-correlation potential in TDDFT.
  • To explore strategies for selecting an initial state that minimizes errors in real-time simulations.
  • To propose a new decomposition of the exchange-correlation potential for non-Slater determinant initial states.

Main Methods:

  • Real-time simulations using time-dependent density functional theory (TDDFT).
  • Analysis of the exchange-correlation potential for systems starting in a superposition of ground and excited states.
  • Development and evaluation of a novel decomposition of the exchange-correlation potential.

Main Results:

  • The choice of initial Kohn-Sham state significantly influences the exchange-correlation potential.
  • Matching the Kohn-Sham initial state configuration to the dominant interacting state can reduce errors for a limited time.
  • A new decomposition of the exchange-correlation potential into a single-particle contribution (v) and a remainder is proposed for non-Slater determinant initial states.

Conclusions:

  • Judicious selection of the initial Kohn-Sham state is essential for accurate TDDFT simulations of non-equilibrium dynamics.
  • The proposed decomposition offers a promising alternative to the adiabatic approximation for TDDFT.
  • This work provides insights into improving the accuracy and applicability of TDDFT for complex quantum systems.